2-(benzyloxy)-6-chloropyrazine

• ChemBase ID: 68042
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(cncc(n1)Cl)OCc1ccccc1
• Canonical SMILES: Clc1cncc(n1)OCc1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-10-6-13-7-11(14-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: AOYRICZDNURREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-6-chloropyrazine
• IUPAC Traditional name: 2-(benzyloxy)-6-chloropyrazine
• Synonyms: 2-(Benzyloxy)-6-chloropyrazine

Database IDs

• CAS Number: 4774-18-9
• MDL Number: MFCD08691288
• PubChem SID: 162033774
• PubChem CID: 11746165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.523382
• LogD (pH = 7.4): 2.5233822
• Log P: 2.5233822
• Molar Refractivity: 58.9996 cm^3
• Polarizability: 22.604221 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.732

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%